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CAS 2260959-41-7 Benzenamine, 2-bromo-4-fluoro-6-(1-methylethyl)- molecular structure lightbox
CAS RN: 2260959-41-7

Benzenamine, 2-bromo-4-fluoro-6-(1-methylethyl)-

  • Product code: SSC-110526
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2260959-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

2260959-41-7 / 2-bromo-4-fluoro-6-propan-2-ylaniline

Standard CAS: 2260959-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2260959-41-7
Multi CAS
No
Molecular Formula
C9H11BrFN
Molecular Weight
232.090000
Exact Mass
231.005890
SMILES
CC(C)C1=C(C(=CC(=C1)F)Br)N
InChI
InChI=1S/C9H11BrFN/c1-5(2)7-3-6(11)4-8(10)9(7)12/h3-5H,12H2,1-2H3
InChIKey
ZLLFSDAAWDEART-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.6
TPSA
26.02

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3.2
Consensus LogP
3.13
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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